Ba2Ca3Tl2(NiO3)4

高熵材料 HEA

MP-ID: mp-1048352 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ba2Ca3Tl2(NiO3)4

MP-ID

mp-1048352

Elements

Sites

Density

6.4252

g/cm³

Volume

317.99

Å³

Cell a

3.8205

Cell b

3.8205

Cell c

21.9535

α Angle

94.99

β Angle

94.99

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
4.06	21.7866	100.0	(0,0,1)
8.12	10.8933	5.0	(0,0,2)
12.19	7.2622	1.4	(0,0,3)
16.27	5.4467	2.4	(0,0,4)
20.38	4.3573	1.6	(0,0,5)
25.46	3.4990	6.5	(1,0,2)
27.39	3.2561	19.7	(1,0,3)
27.39	3.2561	19.7	(1,0,-4)
29.79	2.9991	48.8	(1,0,4)
32.56	2.7499	18.5	(1,0,5)
32.89	2.7233	12.1	(0,0,8)
33.16	2.7015	46.4	(1,1,-1)
33.42	2.6809	3.2	(1,1,0)
33.42	2.6809	9.6	(1,1,-2)
34.20	2.6220	1.4	(1,-1,2)
35.63	2.5196	9.2	(1,0,6)
37.14	2.4207	7.3	(0,0,9)
38.95	2.3124	8.8	(1,0,7)
39.24	2.2960	1.5	(1,1,4)
42.47	2.1285	1.3	(1,0,8)
42.47	2.1285	1.3	(1,0,-9)
44.40	2.0402	1.2	(1,1,6)
44.40	2.0402	3.6	(1,-1,7)
47.40	1.9179	13.0	(1,1,7)

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Energy Properties

Formation Energy/atom

-1.85964

eV/atom

Energy/atom

-6.08110

eV/atom

Energy above Hull

0.1953

eV/atom

Uncorrected Energy

-5.2808

eV/atom

Volume/atom

13.83

Å³

c/a Ratio

5.7463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.522

Element Family

Metalloid-Nonmetal

Solute Fraction

0.478

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3341

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0916

J/mol·K

Ω Parameter

2.5847

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.500%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0522

smaller = more stable mixing

VEC

4.522

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachqxu aaadzfjz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1048352

Reference Citation

The crystal structure and related material properties of Ba2Ca3Tl2(NiO3)4 were obtained from the Materials Project database (MP-ID: mp-1048352, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ba2Ca3Tl2(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82044802
_cell_length_b   3.82044778
_cell_length_c   21.95347421
_cell_angle_alpha   94.99174836
_cell_angle_beta   94.99174873
_cell_angle_gamma   89.99999811
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ca3Tl2(NiO3)4
_chemical_formula_sum   'Ba2 Ca3 Tl2 Ni4 O12'
_cell_volume   317.99373961
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ba  Ba0  1  0.15667500  0.15667500  0.31334900  1.0
  Ba  Ba1  1  0.84332500  0.84332500  0.68665100  1.0
  Ca  Ca2  1  0.07429700  0.07429700  0.14859400  1.0
  Ca  Ca3  1  0.92570300  0.92570300  0.85140600  1.0
  Ca  Ca4  1  0.00000000  0.00000000  0.00000000  1.0
  Tl  Tl5  1  0.72340000  0.72340000  0.44680000  1.0
  Tl  Tl6  1  0.27660000  0.27660000  0.55320000  1.0
  Ni  Ni7  1  0.53727000  0.53727000  0.07454000  1.0
  Ni  Ni8  1  0.39015700  0.39015700  0.78031500  1.0
  Ni  Ni9  1  0.60984300  0.60984300  0.21968500  1.0
  Ni  Ni10  1  0.46273000  0.46273000  0.92546000  1.0
  O  O11  1  0.38990000  0.88990000  0.77980000  1.0
  O  O12  1  0.53709300  0.03709300  0.07418600  1.0
  O  O13  1  0.22846800  0.22846800  0.45693700  1.0
  O  O14  1  0.96290700  0.46290700  0.92581400  1.0
  O  O15  1  0.77153200  0.77153200  0.54306300  1.0
  O  O16  1  0.11010000  0.61010000  0.22020000  1.0
  O  O17  1  0.61010000  0.11010000  0.22020000  1.0
  O  O18  1  0.32357300  0.32357300  0.64714600  1.0
  O  O19  1  0.88990000  0.38990000  0.77980000  1.0
  O  O20  1  0.03709300  0.53709300  0.07418600  1.0
  O  O21  1  0.46290700  0.96290700  0.92581400  1.0
  O  O22  1  0.67642700  0.67642700  0.35285400  1.0

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